MMsINC Database Search


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MMsINC code: MMs02404179

Type: Neutral
Formula: C₁₄H₁₃N₉O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=NC=2C(=O)NC(=NC=2N)N)cc1

InChI:

InChI=1/C14H13N9O3S/c15-11-10(12(24)20-13(16)19-11)22-21-8-2-4-9(5-3-8)27(25,26)23-14-17-6-1-7-18-14/h1-7H,(H,17,18,23)(H5,15,16,19,20,24)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.34535 kcal/mol

Physical Properties
Molecular Weight: 387.384 g/mol	logS: -3.7552	SlogP: -0.0666	Reactive groups: 0

Topological Properties
Globularity: 0.0541446	Sterimol/B1: 2.55044	Sterimol/B2: 2.74821	Sterimol/B3: 4.85771
Sterimol/B4: 7.89751	Sterimol/L: 17.3901

Surface and Volume Properties
Accessible surface: 594.329	Positive charged surface: 379.316	Negative charged surface: 215.013	Volume: 312.625
Hydrophobic surface: 254.388	Hydrophilic surface: 339.941

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.